3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
2.8785 2.4098 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 -0.9935 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3721 -0.9091 0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 -2.8410 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3515 -2.9552 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 2.2015 0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 1.8945 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6351 -0.3054 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 -0.5096 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7470 1.2510 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 -0.9901 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2924 0.0649 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 3.3610 0.8131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4590 3.8557 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 2.6789 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 2.7437 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 1.3341 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 -0.0310 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 0.9892 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 -0.3787 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 -0.9485 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0712 -1.5692 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 0.7718 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 0.0490 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4302 -1.9680 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9628 0.2480 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 -1.8401 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -2.0307 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 -3.2257 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 -1.5962 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7218 -1.0322 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9203 0.2978 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8072 -1.8142 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2134 0.7939 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0606 -1.2236 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4641 2.2171 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 4.1670 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 4.0218 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 4.7873 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 1.8540 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 3.4024 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 3.1419 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 1.9680 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 2.0679 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -2.0213 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1455 -1.4311 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 -2.3809 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3123 1.6205 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7597 1.1223 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3604 -2.2278 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8121 -2.8455 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7389 1.0111 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8957 0.0019 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 0.2037 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -4.2679 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 0.9346 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 -2.8544 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9397 -1.7898 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 2.8878 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5274 2.4648 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1560 2.3992 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 27 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 19 1 0 0 0 0
10 24 2 0 0 0 0
11 28 1 0 0 0 0
11 30 2 0 0 0 0
12 34 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m0/s1
4.3 InChlKey
SJHNWSAWWOAWJH-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)C2=NC(=CO2)C(=O)NC3=CC4=C(N=C3N5CCC(C5)O)N=C(O4)N6CCOCC6
4.5 lsomeric SMILES
CC1=NC=CC(=C1)C2=NC(=CO2)C(=O)NC3=CC4=C(N=C3N5CC[C@@H](C5)O)N=C(O4)N6CCOCC6
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
